1-(thian-4-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane

C17H23F3N2O2S2 — CID 122245367

IUPAC1-(thian-4-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCCN(C2CCSCC2)CC1
InChIInChI=1S/C17H23F3N2O2S2/c18-17(19,20)14-3-1-4-16(13-14)26(23,24)22-8-2-7-21(9-10-22)15-5-11-25-12-6-15/h1,3-4,13,15H,2,5-12H2
InChIKeyJLQZCDMWWLSCSK-UHFFFAOYSA-N
MW408.51 g/mol
LogP3.30
Rot. Bonds3

About 1-(thian-4-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane

1-(thian-4-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane (PubChem CID 122245367) has the molecular formula C17H23F3N2O2S2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 1-(thian-4-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(thian-4-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane
PubChem CID122245367
Molecular FormulaC17H23F3N2O2S2
Molecular Weight408.51 g/mol
Exact Mass408.12
IUPAC Name1-(thian-4-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCCN(C2CCSCC2)CC1
InChIInChI=1S/C17H23F3N2O2S2/c18-17(19,20)14-3-1-4-16(13-14)26(23,24)22-8-2-7-21(9-10-22)15-5-11-25-12-6-15/h1,3-4,13,15H,2,5-12H2
InChIKeyJLQZCDMWWLSCSK-UHFFFAOYSA-N
XLogP3.30
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 697906
cyclopropyl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925087
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 10709847
4-cyclopropylidene-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 121187233
1-cyclohexyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea
CID 25069817
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 3463250
azepan-1-yl-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone
CID 26500737
(3R)-1-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
CID 41156767
4-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 71787036
1-cycloheptyl-4-(3-methylphenyl)sulfonylpiperazine
CID 113074976
1-(2,6-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 3701613
1-(3-methylbut-2-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 8689327

Frequently Asked Questions

What is the IUPAC name of 1-(thian-4-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane?
The IUPAC name of 1-(thian-4-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane (CID 122245367) is 1-(thian-4-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(thian-4-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(thian-4-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane is O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCCN(C2CCSCC2)CC1.
What is the InChIKey of 1-(thian-4-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane?
The InChIKey is JLQZCDMWWLSCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O2S2/c18-17(19,20)14-3-1-4-16(13-14)26(23,24)22-8-2-7-21(9-10-22)15-5-11-25-12-6-15/h1,3-4,13,15H,2,5-12H2.
What are the key properties of 1-(thian-4-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane?
1-(thian-4-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane has a molecular weight of 408.51 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thian-4-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane is sourced from PubChem (CID 122245367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).